CID 49775892

(e)-(2,4-dimethoxyphenyl)-[(2,4-dimethoxyphenyl)methylene]-methyl-dispiro[[?]]dione

Structural Information

Molecular Formula
C35H37N3O6S
SMILES
CN1C/C(=C\C2=C(C=C(C=C2)OC)OC)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=C(C=C(C=C7)OC)OC
InChI
InChI=1S/C35H37N3O6S/c1-37-17-22(14-21-10-11-23(41-2)15-29(21)43-4)32(39)34(19-37)31(25-13-12-24(42-3)16-30(25)44-5)28-18-45-20-38(28)35(34)26-8-6-7-9-27(26)36-33(35)40/h6-16,28,31H,17-20H2,1-5H3,(H,36,40)/b22-14+/t28-,31-,34-,35-/m0/s1
InChIKey
YLDDJXAQFMMQPJ-OHEUUBNPSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.2403 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.24758 249.5
[M+Na]+ 650.22952 256.6
[M-H]- 626.23302 260.4
[M+NH4]+ 645.27412 258.8
[M+K]+ 666.20346 250.7
[M+H-H2O]+ 610.23756 241.4
[M+HCOO]- 672.23850 254.0
[M+CH3COO]- 686.25415 254.5
[M+Na-2H]- 648.21497 240.5
[M]+ 627.23975 253.6
[M]- 627.24085 253.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.